CID 18000381

157363-54-7

Structural Information

Molecular Formula

C₁₇H₂₉N

SMILES

CCCCCC(C)N(CCCC)C1=CC=CC=C1

InChI

InChI=1S/C17H29N/c1-4-6-9-12-16(3)18(15-7-5-2)17-13-10-8-11-14-17/h8,10-11,13-14,16H,4-7,9,12,15H2,1-3H3

InChIKey

PHVYYKBZCNGPEY-UHFFFAOYSA-N

Compound name

N-butyl-N-heptan-2-ylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 247.23 Da
Monoisotopic Mass: 6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	248.237276	165.9
[M+Na]+	270.219218	168.9
[M-H]-	246.222724	169.4
[M+NH4]+	265.263823	183.5
[M+K]+	286.193158	166.8
[M+H-H2O]+	230.227260	158.2
[M+HCOO]-	292.228201	188.2
[M+CH3COO]-	306.243851	204.8
[M+Na-2H]-	268.204666	167.9
[M]+	247.22945142	168.5
[M]-	247.23054858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe